CID 90479720

Validamycin d

Structural Information

Molecular Formula
C20H35NO13
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(13(26)16(29)11(6)24)21-9-2-7(12(25)17(30)14(9)27)5-33-20-19(32)18(31)15(28)10(4-23)34-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12-,13+,14+,15-,16+,17+,18+,19-,20-/m1/s1
InChIKey
DZOSEJASWWCMOA-VLWZCVIGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

19
Patents

497.21085 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.21813 206.7
[M+Na]+ 520.20007 208.5
[M-H]- 496.20357 198.9
[M+NH4]+ 515.24467 206.2
[M+K]+ 536.17401 207.6
[M+H-H2O]+ 480.20811 195.5
[M+HCOO]- 542.20905 208.8
[M+CH3COO]- 556.22470 233.9
[M+Na-2H]- 518.18552 231.5
[M]+ 497.21030 206.2
[M]- 497.21140 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe